CID 10285942

Schembl4071793

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCCC(CCC1=CC=CC=C1)(CC(=O)O)O

InChI

InChI=1S/C14H20O3/c1-2-9-14(17,11-13(15)16)10-8-12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3,(H,15,16)

InChIKey

QUCVMTKZXVHNNT-UHFFFAOYSA-N

Compound name

3-hydroxy-3-(2-phenylethyl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 236.14125 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.14853	156.3
[M+Na]+	259.13047	166.1
[M+NH4]+	254.17507	162.7
[M+K]+	275.10441	161.0
[M-H]-	235.13397	155.9
[M+Na-2H]-	257.11592	160.6
[M]+	236.14070	157.4
[M]-	236.14180	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe